3-(3-methoxyphenyl)-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 711634
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCCCn1ncc(c1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCCn1ncc(c1)C
• InChI: InChI=1S/C18H21N5O2/c1-13-11-20-23(12-13)8-4-7-19-18(24)17-10-16(21-22-17)14-5-3-6-15(9-14)25-2/h3,5-6,9-12H,4,7-8H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: JDQGYYFGAFMNTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(3-methoxyphenyl)-N-[3-(4-methylpyrazol-1-yl)propyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(3-methoxyphenyl)-N-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.36137
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.949914
• LogD (pH = 7.4): 1.9455068
• Log P: 1.9501138
• Molar Refractivity: 107.7244 cm^3
• Polarizability: 37.131557 Å^3
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.04
• LOG S: -2.56
• Polar Surface Area: 84.83 Å^2
• Rotatable Bonds: 7